6-[4-(3-aminopropanoylamino)-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C16H21FN2O8 — CID 142554219

IUPAC6-[4-(3-aminopropanoylamino)-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNCCC(=O)Nc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(CF)c1
InChIInChI=1S/C16H21FN2O8/c17-6-7-5-8(19-10(20)3-4-18)1-2-9(7)26-16-13(23)11(21)12(22)14(27-16)15(24)25/h1-2,5,11-14,16,21-23H,3-4,6,18H2,(H,19,20)(H,24,25)
InChIKeyIBOSUHVPVGTZSX-UHFFFAOYSA-N
MW388.35 g/mol
LogP-1.29
Rot. Bonds7

About 6-[4-(3-aminopropanoylamino)-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[4-(3-aminopropanoylamino)-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 142554219) has the molecular formula C16H21FN2O8 and a molecular weight of 388.35 g/mol. Its IUPAC name is 6-[4-(3-aminopropanoylamino)-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(3-aminopropanoylamino)-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID142554219
Molecular FormulaC16H21FN2O8
Molecular Weight388.35 g/mol
Exact Mass388.13
IUPAC Name6-[4-(3-aminopropanoylamino)-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNCCC(=O)Nc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(CF)c1
InChIInChI=1S/C16H21FN2O8/c17-6-7-5-8(19-10(20)3-4-18)1-2-9(7)26-16-13(23)11(21)12(22)14(27-16)15(24)25/h1-2,5,11-14,16,21-23H,3-4,6,18H2,(H,19,20)(H,24,25)
InChIKeyIBOSUHVPVGTZSX-UHFFFAOYSA-N
XLogP-1.29
TPSA171.57 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.35
LogP ≤ 5-1.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 6-[4-(3-aminopropanoylamino)-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

6-[4-(4-azidobutanoylamino)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 159412807
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2-hydroxyacetyl)amino]phenoxy]oxane-2-carboxylic acid
CID 156960852
(2S,3S,4S,5R,6R)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 18650744
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
CID 142280922
3,4,5-trihydroxy-6-[2-(3-phenylbut-3-enyl)phenoxy]oxane-2-carboxylic acid
CID 131839127
3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-(sulfanylamino)phenoxy]oxane-2-carboxylic acid
CID 144871108
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
CID 162942033
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273
(2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 166799703
(2S,3S,4S,5R,6S)-6-[2-(dichloroamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 87206984
6-[4-[2-(6-aminohexanoylamino)pent-4-ynoylamino]-2-(fluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 142554166

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-aminopropanoylamino)-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[4-(3-aminopropanoylamino)-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 142554219) is 6-[4-(3-aminopropanoylamino)-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[4-(3-aminopropanoylamino)-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[4-(3-aminopropanoylamino)-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is NCCC(=O)Nc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(CF)c1.
What is the InChIKey of 6-[4-(3-aminopropanoylamino)-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is IBOSUHVPVGTZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O8/c17-6-7-5-8(19-10(20)3-4-18)1-2-9(7)26-16-13(23)11(21)12(22)14(27-16)15(24)25/h1-2,5,11-14,16,21-23H,3-4,6,18H2,(H,19,20)(H,24,25).
What are the key properties of 6-[4-(3-aminopropanoylamino)-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[4-(3-aminopropanoylamino)-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 388.35 g/mol, XLogP of -1.29, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-aminopropanoylamino)-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 142554219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).